Information card for entry 4327550

Structure parameters

• Formula: C46 H48 N12 Ni4 O12 S2
• Calculated formula: C46 H48 N12 Ni4 O12 S2
• SMILES: [Ni]123([OH][N]4[Ni]5(Oc6c(C=4O1)cccc6)[n]1ccccc1C1=[N]5O[Ni]4([OH][N]5=C(O4)c4ccccc4O[Ni]45[n]5ccccc5C(=[N]4O2)c2[n]3cccc2)([O]=CN(C)C)([n]2c1cccc2)N=C=S)([OH]C)N=C=S.O=CN(C)C.OC
• Title of publication: Preparation of Site-Differentiated Mixed Ligand and Mixed Ligand/Mixed Metal Metallacrowns
• Authors of publication: George Psomas; Ann J. Stemmler; Catherine Dendrinou-Samara; Jeffrey J. Bodwin; Manuela Schneider; Maria Alexiou; Jeff W. Kampf; Dimitris P. Kessissoglou; Vincent L. Pecoraro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 1562 - 1570
• a: 11.1909 ± 0.0002 Å
• b: 13.6377 ± 0.0002 Å
• c: 17.7623 ± 0.0002 Å
• α: 87.516 ± 0.001°
• β: 82.638 ± 0.001°
• γ: 71.465 ± 0.001°
• Cell volume: 2549.04 ± 0.07 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No